tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

C29H40N4O3Si — CID 174156498

IUPACtert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3CC[Si](C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C29H40N4O3Si/c1-19-17-22(20(2)30-24-12-10-9-11-21(24)27(35)36-29(3,4)5)25-23(18-19)26(34)32(6)28(31-25)33-13-15-37(7,8)16-14-33/h9-12,17-18,20,30H,13-16H2,1-8H3
InChIKeyBMGQTUQGDHHCAM-UHFFFAOYSA-N
MW520.75 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (PubChem CID 174156498) has the molecular formula C29H40N4O3Si and a molecular weight of 520.75 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
PubChem CID174156498
Molecular FormulaC29H40N4O3Si
Molecular Weight520.75 g/mol
Exact Mass520.29
IUPAC Nametert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3CC[Si](C)(C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C29H40N4O3Si/c1-19-17-22(20(2)30-24-12-10-9-11-21(24)27(35)36-29(3,4)5)25-23(18-19)26(34)32(6)28(31-25)33-13-15-37(7,8)16-14-33/h9-12,17-18,20,30H,13-16H2,1-8H3
InChIKeyBMGQTUQGDHHCAM-UHFFFAOYSA-N
XLogP5.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212562
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212643
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[2-[(1S,5R)-6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170170041
2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170168507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (CID 174156498) is tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(N3CC[Si](C)(C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The InChIKey is BMGQTUQGDHHCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3Si/c1-19-17-22(20(2)30-24-12-10-9-11-21(24)27(35)36-29(3,4)5)25-23(18-19)26(34)32(6)28(31-25)33-13-15-37(7,8)16-14-33/h9-12,17-18,20,30H,13-16H2,1-8H3.
What are the key properties of tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate has a molecular weight of 520.75 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is sourced from PubChem (CID 174156498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).